(Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride

C7H13Cl2N — CID 75531542

IUPAC(Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride
SMILESC=CCNC/C=C(/C)Cl.Cl
InChIInChI=1S/C7H12ClN.ClH/c1-3-5-9-6-4-7(2)8;/h3-4,9H,1,5-6H2,2H3;1H/b7-4-;
InChIKeyNSIKCGRFMBIWGD-ZULQGGHCSA-N
MW182.09 g/mol
LogP2.33
Rot. Bonds4

About (Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride

(Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride (PubChem CID 75531542) has the molecular formula C7H13Cl2N and a molecular weight of 182.09 g/mol. Its IUPAC name is (Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride
PubChem CID75531542
Molecular FormulaC7H13Cl2N
Molecular Weight182.09 g/mol
Exact Mass181.04
IUPAC Name(Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride
SMILESC=CCNC/C=C(/C)Cl.Cl
InChIInChI=1S/C7H12ClN.ClH/c1-3-5-9-6-4-7(2)8;/h3-4,9H,1,5-6H2,2H3;1H/b7-4-;
InChIKeyNSIKCGRFMBIWGD-ZULQGGHCSA-N
XLogP2.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.09
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride?
The IUPAC name of (Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride (CID 75531542) is (Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride.
What is the SMILES notation for (Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride?
The canonical SMILES for (Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride is C=CCNC/C=C(/C)Cl.Cl.
What is the InChIKey of (Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride?
The InChIKey is NSIKCGRFMBIWGD-ZULQGGHCSA-N. The full InChI is InChI=1S/C7H12ClN.ClH/c1-3-5-9-6-4-7(2)8;/h3-4,9H,1,5-6H2,2H3;1H/b7-4-;.
What are the key properties of (Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride?
(Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride has a molecular weight of 182.09 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-N-prop-2-enylbut-2-en-1-amine;hydrochloride is sourced from PubChem (CID 75531542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).